logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02128616

 MMsINC code: MMs01792067
Type: Neutral
Formula: C22H19N3O4
SMILES:   O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCO
InChI:   InChI=1/C22H19N3O4/c26-9-3-8-23-22(27)17-11-15-14-4-1-2-5-16(14)24-21(15)20(25-17)13-6-7-18-19(10-13)29-12-28-18/h1-2,4-7,10-11,24,26H,3,8-9,12H2,(H,23,27)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.91188  SlogP: 3.224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232096  Sterimol/B1: 2.47572  Sterimol/B2: 2.87815  Sterimol/B3: 3.39484
  Sterimol/B4: 12.3111  Sterimol/L: 18.4935 
 
 Surface and Volume Properties
  Accessible surface: 665.532  Positive charged surface: 412.884  Negative charged surface: 237.446  Volume: 360
  Hydrophobic surface: 488.464  Hydrophilic surface: 177.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.